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Summary Geometry Related PDB entries

IH4

Summary

Name:	N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)
Formula:	C37 H44 N4 O3
Formal charge:	0
Formula weight:	592.77 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	methyl [4'-({[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl][(4-pentylphenyl)carbonyl]amino}methyl)biphenyl-4-yl]acetate
OpenEye OEToolkits	1.5.0	methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylphenyl)carbonyl-amino]methyl]phenyl]phenyl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC)Cc1ccc(cc1)c2ccc(cc2)CN(C(=O)c3ccc(cc3)CCCCC)C5CCN(Cc4nccn4)CC5
SMILES_CANONICAL	CACTVS	3.341	CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(CC(=O)OC)cc3)C4CCN(CC4)Cc5[nH]ccn5
SMILES	CACTVS	3.341	CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(CC(=O)OC)cc3)C4CCN(CC4)Cc5[nH]ccn5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)CC(=O)OC)C4CCN(CC4)Cc5[nH]ccn5
SMILES	OpenEye OEToolkits	1.5.0	CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)CC(=O)OC)C4CCN(CC4)Cc5[nH]ccn5
InChI	InChI	1.03	InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)
InChIKey	InChI	1.03	JJVQUUYZGJWBPW-UHFFFAOYSA-N

246704

PDB entries from 2025-12-24

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