English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

3ZK

Summary

Name:	4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide
Formula:	C27 H39 N3 O6 S
Formal charge:	0
Formula weight:	533.68 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide
OpenEye OEToolkits	1.7.6	4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-3-yl]methyl]-N-propan-2-yl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(NC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)CNC2)c3ccc(cc3)C
InChI	InChI	1.03	InChI=1S/C27H39N3O6S/c1-19(2)30(27(31)21-9-12-25(35-5)26(15-21)36-14-6-13-34-4)18-22-16-28-17-24(22)29-37(32,33)23-10-7-20(3)8-11-23/h7-12,15,19,22,24,28-29H,6,13-14,16-18H2,1-5H3/t22-,24+/m0/s1
InChIKey	InChI	1.03	RCXREJXZQYBNRM-LADGPHEKSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2N[S](=O)(=O)c3ccc(C)cc3)C(C)C
SMILES	CACTVS	3.385	COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2N[S](=O)(=O)c3ccc(C)cc3)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)S(=O)(=O)N[C@@H]2CNC[C@H]2CN(C(C)C)C(=O)c3ccc(c(c3)OCCCOC)OC
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)S(=O)(=O)NC2CNCC2CN(C(C)C)C(=O)c3ccc(c(c3)OCCCOC)OC

219869

PDB entries from 2024-05-15

PDB statistics

PDBj update info

Contact PDBj

numon