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Summary Geometry Related PDB entries

YAU

Summary

Name:	N-{2-chloro-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-hydroxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}-2-(4-fluorophenyl)acetamide
Formula:	C29 H29 Cl2 F N2 O4
Formal charge:	0
Formula weight:	559.456 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-chloro-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-hydroxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}-2-(4-fluorophenyl)acetamide
OpenEye OEToolkits	1.7.6	N-[2-chloranyl-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-oxidanyl-butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-2-(4-fluorophenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N3CC(c2ccc(Cl)c(NC(=O)Cc1ccc(F)cc1)c2)C(CO)C3)CC(O)Cc4ccc(Cl)cc4
InChI	InChI	1.03	InChI=1S/C29H29Cl2FN2O4/c30-22-6-1-18(2-7-22)11-24(36)14-29(38)34-15-21(17-35)25(16-34)20-5-10-26(31)27(13-20)33-28(37)12-19-3-8-23(32)9-4-19/h1-10,13,21,24-25,35-36H,11-12,14-17H2,(H,33,37)/t21-,24-,25-/m1/s1
InChIKey	InChI	1.03	LMARVLAZWJAMGJ-NQHRYMMQSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1CN(C[C@@H]1c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C(=O)C[C@H](O)Cc4ccc(Cl)cc4
SMILES	CACTVS	3.385	OC[CH]1CN(C[CH]1c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C(=O)C[CH](O)Cc4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1C[C@H](CC(=O)N2C[C@@H]([C@H](C2)c3ccc(c(c3)NC(=O)Cc4ccc(cc4)F)Cl)CO)O)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(c(c3)NC(=O)Cc4ccc(cc4)F)Cl)CO)O)Cl

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PDB entries from 2026-03-11

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