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Chemistry

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Also known as: 207553-42-2, Thrombin (b 147-158) (human), Schembl18642508, Thrombin(b 147-158)(human), Mfcd00237282, Thrombin b-chain (147-158) (human) (h-thr-trp-thr-ala-asn-val-gly-lys-gly-gln-pro-ser-oh)

Molecular Formula

C₅₄H₈₄N₁₆O₁₈

Molecular Weight

1245.3 g/mol

InChI Key

NKCXQMYPWXSLIZ-PSRDDEIFSA-N

1 2D Structure

Thrombin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

2.1.2 InChI

InChI=1S/C54H84N16O18/c1-25(2)43(51(84)61-23-40(76)63-32(13-8-9-17-55)46(79)60-22-41(77)64-33(15-16-38(56)74)53(86)70-18-10-14-37(70)49(82)67-36(24-71)54(87)88)68-48(81)35(20-39(57)75)65-45(78)26(3)62-52(85)44(28(5)73)69-47(80)34(66-50(83)42(58)27(4)72)19-29-21-59-31-12-7-6-11-30(29)31/h6-7,11-12,21,25-28,32-37,42-44,59,71-73H,8-10,13-20,22-24,55,58H2,1-5H3,(H2,56,74)(H2,57,75)(H,60,79)(H,61,84)(H,62,85)(H,63,76)(H,64,77)(H,65,78)(H,66,83)(H,67,82)(H,68,81)(H,69,80)(H,87,88)/t26-,27+,28+,32-,33-,34-,35-,36-,37-,42-,43-,44-/m0/s1

2.1.3 InChI Key

NKCXQMYPWXSLIZ-PSRDDEIFSA-N

2.1.4 Canonical SMILES

CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C(C)O)N

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)O)N)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 207553-42-2

2. Thrombin (b 147-158) (human)

3. Schembl18642508

4. Thrombin(b 147-158)(human)

5. Mfcd00237282

6. Thrombin B-chain (147-158) (human) (h-thr-trp-thr-ala-asn-val-gly-lys-gly-gln-pro-ser-oh)

2.3 Create Date

2015-02-16

3 Chemical and Physical Properties

Molecular Formula	C₅₄H₈₄N₁₆O₁₈
Molecular Weight	1245.3 g/mol
XLogP3	-8.8
Hydrogen Bond Donor Count	19
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	37
Exact Mass	1244.61494989 g/mol
Monoisotopic Mass	1244.61494989 g/mol
Topological Polar Surface Area	563 Å²
Heavy Atom Count	88
Formal Charge	0
Complexity	2490
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1