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Summary Geometry Related PDB entries

PRD_002175

Summary

Name:	N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide
Formula:	C27 H43 N3 O4
Fomular weight:	473.648
Component type:	peptide-like
Polymer sequences:	4SJ, TBG, 4SF
Non-polymer components:
BIRD class:	Inhibitor
Represented as:	single molecule

Program	Version	Name
ACDLabs	12.01	N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide
OpenEye OEToolkits	1.9.2	(Z,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenyl-butanoyl]amino]butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cccc1)C(C)(C)C(C(=O)NC(C(N(C(C(C)C)/C=C(\C(=O)O)C)C)=O)C(C)(C)C)NC
InChI	InChI	1.06	InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16-/t20-,21-,22-/m1/s1
InChIKey	InChI	1.06	CNTMOLDWXSVYKD-ZUOPOVGWSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](\C=C(C)/C(O)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
SMILES	CACTVS	3.385	CN[CH](C(=O)N[CH](C(=O)N(C)[CH](C=C(C)C(O)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@@H](/C=C(/C)\C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)c1ccccc1)NC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)c1ccccc1)NC

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PDB entries from 2026-01-14

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