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Summary Geometry Related PDB entries

0LT

Summary

Name:	N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide
Formula:	C27 H38 N2 O4
Formal charge:	0
Formula weight:	454.602 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N(C(C)C)CC1C(CNC1)Cc2ccccc2)c3ccc(OC)c(OCCCOC)c3
InChI	InChI	1.03	InChI=1S/C27H38N2O4/c1-20(2)29(19-24-18-28-17-23(24)15-21-9-6-5-7-10-21)27(30)22-11-12-25(32-4)26(16-22)33-14-8-13-31-3/h5-7,9-12,16,20,23-24,28H,8,13-15,17-19H2,1-4H3/t23-,24+/m1/s1
InChIKey	InChI	1.03	PHCCFIGNVNPMML-RPWUZVMVSA-N
SMILES_CANONICAL	CACTVS	3.370	COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)C(C)C
SMILES	CACTVS	3.370	COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2Cc3ccccc3)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)N(C[C@@H]1CNC[C@H]1Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC
SMILES	OpenEye OEToolkits	1.7.6	CC(C)N(CC1CNCC1Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC

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