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Summary Geometry Related PDB entries

XMC

Summary

Name:	4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBONYL]MORPHOLINE
Formula:	C30 H34 Cl N5 O5 S
Formal charge:	0
Formula weight:	612.139 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(6R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-(morpholin-4-ylcarbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
OpenEye OEToolkits	1.5.0	(4S,6R)-4-(6-chloronaphthalen-2-yl)sulfonyl-6-morpholin-4-ylcarbonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1CCOCC1)C4N(C(=O)CN(S(=O)(=O)c3cc2ccc(Cl)cc2cc3)C4)CC6CCN(c5ccncc5)CC6
SMILES_CANONICAL	CACTVS	3.341	Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[C@@H](N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOCC6
SMILES	CACTVS	3.341	Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[CH](N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOCC6
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3C[C@@H](N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N6CCOCC6
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CC(N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N6CCOCC6
InChI	InChI	1.03	InChI=1S/C30H34ClN5O5S/c31-25-3-1-24-18-27(4-2-23(24)17-25)42(39,40)35-20-28(30(38)34-13-15-41-16-14-34)36(29(37)21-35)19-22-7-11-33(12-8-22)26-5-9-32-10-6-26/h1-6,9-10,17-18,22,28H,7-8,11-16,19-21H2/t28-/m1/s1
InChIKey	InChI	1.03	CJERKHNRUGRCIY-MUUNZHRXSA-N

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