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

J6U

Summary

Name:	2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide
Formula:	C38 H37 F2 N7 O8 S2
Formal charge:	0
Formula weight:	821.869 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide
OpenEye OEToolkits	2.0.7	2-[4-(4-aminophenyl)sulfonyl-2-oxidanylidene-piperazin-1-yl]-~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxidanylidene-quinazolin-2-yl]ethyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N1CCOCC1)c1ccc(cc1)N1C(=Nc2ccccc2C1=O)C(Cc1cc(F)cc(F)c1)NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(N)cc1
InChI	InChI	1.06	InChI=1S/C38H37F2N7O8S2/c39-26-19-25(20-27(40)22-26)21-34(42-35(48)23-44-13-14-46(24-36(44)49)57(53,54)30-9-5-28(41)6-10-30)37-43-33-4-2-1-3-32(33)38(50)47(37)29-7-11-31(12-8-29)56(51,52)45-15-17-55-18-16-45/h1-12,19-20,22,34H,13-18,21,23-24,41H2,(H,42,48)
InChIKey	InChI	1.06	BUHXAJCVTIHGIR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C4=Nc5ccccc5C(=O)N4c6ccc(cc6)[S](=O)(=O)N7CCOCC7)C(=O)C2
SMILES	CACTVS	3.385	Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC(=O)N[CH](Cc3cc(F)cc(F)c3)C4=Nc5ccccc5C(=O)N4c6ccc(cc6)[S](=O)(=O)N7CCOCC7)C(=O)C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)N(C(=N2)[C@H](Cc3cc(cc(c3)F)F)NC(=O)CN4CCN(CC4=O)S(=O)(=O)c5ccc(cc5)N)c6ccc(cc6)S(=O)(=O)N7CCOCC7
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)N(C(=N2)C(Cc3cc(cc(c3)F)F)NC(=O)CN4CCN(CC4=O)S(=O)(=O)c5ccc(cc5)N)c6ccc(cc6)S(=O)(=O)N7CCOCC7

227344

PDB entries from 2024-11-13

PDB statistics

PDBj update info

Contact PDBj

numon