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K2Z

K2Z
Name:	benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-methylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate
Formula:	C27 H45 N5 O5
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NC(CC)C(O)C(=O)NCCCN2CCN(CC2)C)CC(C)C
InChi:	InChI=1S/C27H45N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-24,33H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22-,23-,24-/m0/s1
Definition date:	2007-12-08
Last modified:	2024-09-27
Identifier:	benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-methylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate (non-preferred name)

K35

K35
Name:	~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide
Formula:	C12 H23 N O6
SMILES:	CCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:	InChI=1S/C12H23NO6/c1-2-3-4-7(15)13-8-6(5-14)9(16)11(18)12(19)10(8)17/h6,8-12,14,16-19H,2-5H2,1H3,(H,13,15)/t6-,8+,9+,10-,11-,12-/m0/s1
Definition date:	2017-03-07
Last modified:	2024-09-27
Release date:	2017-10-04
Identifier:	~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide

K36

K36
Name:	(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C21 H31 N3 O8 S
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C(O)S(=O)(=O)O)CC(C)C
InChi:	InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15-,16-,17-,20?/m0/s1
Synonyms:	GC376
Definition date:	2011-11-22
Last modified:	2024-09-27
Release date:	2012-08-31
Identifier:	(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

85L

85L
Name:	[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold
Formula:	C3 H6 Au2 Cl2 N O2 S
SMILES:	N[CH](C[S-]([Au]Cl)[Au]Cl)C(O)=O
InChi:	InChI=1S/C3H7NO2S.2Au.2ClH/c4-2(1-7)3(5)6
Definition date:	2021-10-01
Last modified:	2024-09-27
Release date:	2023-04-19
Identifier:	[[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold

85P

85P
Name:	2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
Formula:	C16 H9 Cl F N O5 S
SMILES:	c1(ccc3c(c1)c(C(O)=O)cc(c2ccc(cc2)Cl)n3)OS(F)(=O)=O
InChi:	InChI=1S/C16H9ClFNO5S/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(24-25(18,22)23)5-6-14(12)19-15/h1-8H,(H,20,21)
Definition date:	2017-01-05
Last modified:	2024-09-27
Release date:	2018-01-17
Identifier:	2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid

85Q

85Q
Name:	(2R,4R)-1-(2-chloranylethanoyl)-N-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide
Formula:	C19 H18 Cl2 N2 O2
SMILES:	ClCC(=O)N1C[CH](C[CH]1C(=O)Nc2cccc(Cl)c2)c3ccccc3
InChi:	InChI=1S/C19H18Cl2N2O2/c20-11-18(24)23-12-14(13-5-2-1-3-6-13)9-17(23)19(25)22-16-8-4-7-15(21)10-16/h1-8,10,14,17H,9,11-12H2,(H,22,25)/t14-,17+/m0/s1
Definition date:	2021-10-04
Last modified:	2024-09-27
Release date:	2022-10-05
Identifier:	(2~{R},4~{R})-1-(2-chloranylethanoyl)-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide

862

862
Name:	1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:	C23 H25 N9 O2
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N)ncnc25
InChi:	InChI=1S/C23H25N9O2/c1-3-19(34)30-10-4-5-17(11-30)32-23-20(22(24)25-13-26-23)21(28-32)18-12-31(29-27-18)16-8-6-15(7-9-16)14(2)33/h6-9,12-13,17H,3-5,10-11H2,1-2H3,(H2,24,25,26)/t17-/m1/s1
Definition date:	2018-11-28
Last modified:	2024-09-27
Release date:	2019-02-27
Identifier:	1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

K46

K46
Name:	~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide
Formula:	C19 H20 F3 N3 O
SMILES:	CCC(=O)N[CH]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1
InChi:	InChI=1S/C19H20F3N3O/c1-2-18(26)24-13-10-15-16(23)4-3-5-17(15)25(11-13)14-8-6-12(7-9-14)19(20,21)22/h3-9,13H,2,10-11,23H2,1H3,(H,24,26)/t13-/m0/s1
Definition date:	2023-08-11
Last modified:	2024-09-27
Release date:	2023-10-04
Identifier:	~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide

3TR

3TR
Name:	3-AMINO-1,2,4-TRIAZOLE
Formula:	C2 H4 N4
SMILES:	n1c(nnc1)N
InChi:	InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
Synonyms:	AMITROLE
Definition date:	2004-06-09
Last modified:	2024-09-27
Identifier:	1H-1,2,4-triazol-3-amine

3TY

3TY
Name:	3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIEN-1-YL]-L-ALANINE
Formula:	C16 H17 N3 O4
SMILES:	O=C2C=C(O)/C(=N/NCc1ccccc1)C=C2CC(C(=O)O)N
InChi:	InChI=1S/C16H17N3O4/c17-12(16(22)23)6-11-7-13(15(21)8-14(11)20)19-18-9-10-4-2-1-3-5-10/h1-5,7-8,12,18,21H,6,9,17H2,(H,22,23)/b19-13+/t12-/m0/s1
Definition date:	2004-08-11
Last modified:	2024-09-27
Identifier:	3-[(3E)-3-(benzylhydrazono)-4-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine

3U0

3U0
Name:	2-[4-(carbamimidamidomethyl)phenyl]ethanoic acid
Formula:	C10 H13 N3 O2
SMILES:	NC(=N)NCc1ccc(CC(O)=O)cc1
InChi:	InChI=1S/C10H13N3O2/c11-10(12)13-6-8-3-1-7(2-4-8)5-9(14)15/h1-4H,5-6H2,(H,14,15)(H4,11,12,13)
Synonyms:	2-[4-[(diaminomethylideneamino)methyl]phenyl]acetic acid
Definition date:	2014-10-24
Last modified:	2024-09-27
Release date:	2022-10-19
Identifier:	2-[4-(carbamimidamidomethyl)phenyl]ethanoic acid

3U2

3U2
Name:	N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide
Formula:	C14 H19 N O4
SMILES:	O=C(NC1C(C(O)C(O)C(O)C1)C)c2ccccc2
InChi:	InChI=1S/C14H19NO4/c1-8-10(7-11(16)13(18)12(8)17)15-14(19)9-5-3-2-4-6-9/h2-6,8,10-13,16-18H,7H2,1H3,(H,15,19)/t8-,10+,11-,12-,13+/m1/s1
Definition date:	2014-10-29
Last modified:	2024-09-27
Release date:	2014-11-12
Identifier:	N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide

3U3

3U3
Name:	N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide
Formula:	C9 H17 N O4
SMILES:	O=C(NC1C(C(O)C(O)C(O)C1)C)C
InChi:	InChI=1S/C9H17NO4/c1-4-6(10-5(2)11)3-7(12)9(14)8(4)13/h4,6-9,12-14H,3H2,1-2H3,(H,10,11)/t4-,6+,7-,8-,9+/m1/s1
Definition date:	2014-10-29
Last modified:	2024-09-27
Release date:	2014-11-05
Identifier:	N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide

3U7

3U7
Name:	4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
Formula:	C16 H16 Cl2 N2 O4
SMILES:	O=C(c1ccc(OCCCC(=O)O)c(Cl)c1Cl)CCc2nccn2
InChi:	InChI=1S/C16H16Cl2N2O4/c17-15-10(11(21)4-6-13-19-7-8-20-13)3-5-12(16(15)18)24-9-1-2-14(22)23/h3,5,7-8H,1-2,4,6,9H2,(H,19,20)(H,22,23)
Definition date:	2014-10-30
Last modified:	2024-09-27
Release date:	2015-05-20
Identifier:	4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid

3U8

3U8
Name:	4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
Formula:	C16 H17 Cl N2 O4
SMILES:	O=C(c1ccc(OCCCC(=O)O)c(Cl)c1)CCc2nccn2
InChi:	InChI=1S/C16H17ClN2O4/c17-12-10-11(13(20)4-6-15-18-7-8-19-15)3-5-14(12)23-9-1-2-16(21)22/h3,5,7-8,10H,1-2,4,6,9H2,(H,18,19)(H,21,22)
Definition date:	2014-10-30
Last modified:	2024-09-27
Release date:	2015-05-20
Identifier:	4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid

3UB

3UB
Name:	propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate
Formula:	C13 H20 N O5 P
SMILES:	O=P(OC(C)C)(O)C(NC(=O)OCc1ccccc1)C
InChi:	InChI=1S/C13H20NO5P/c1-10(2)19-20(16,17)11(3)14-13(15)18-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,14,15)(H,16,17)/t11-/m1/s1
Definition date:	2011-10-31
Last modified:	2024-09-27
Identifier:	propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate

3UM

3UM
Name:	(5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid
Formula:	C20 H30 O4
SMILES:	O=C(O)C3(C)C2(O)C(C1CC=C(/C=C)C(C1CC2O)C)(C)CCC3
InChi:	InChI=1S/C20H30O4/c1-5-13-7-8-15-14(12(13)2)11-16(21)20(24)18(15,3)9-6-10-19(20,4)17(22)23/h5,7,12,14-16,21,24H,1,6,8-11H2,2-4H3,(H,22,23)/t12-,14-,15-,16+,18+,19+,20-/m0/s1
Definition date:	2014-11-05
Last modified:	2024-09-27
Release date:	2015-01-14
Identifier:	(5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid

K5H

K5H
Name:	(2~{R})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]sulfanyl-propanoic acid
Formula:	C6 H10 F3 N O4 S
SMILES:	N[CH](CSCC(O)(O)C(F)(F)F)C(O)=O
InChi:	InChI=1S/C6H10F3NO4S/c7-6(8,9)5(13,14)2-15-1-3(10)4(11)12/h3,13-14H,1-2,10H2,(H,11,12)/t3-/m0/s1
Definition date:	2019-04-26
Last modified:	2024-09-27
Release date:	2019-07-31
Identifier:	(2~{R})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]sulfanyl-propanoic acid

3V2

3V2
Name:	[(1R)-1-aminopropyl]phosphonic acid
Formula:	C3 H10 N O3 P
SMILES:	O=P(O)(O)C(N)CC
InChi:	InChI=1S/C3H10NO3P/c1-2-3(4)8(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1
Definition date:	2014-11-09
Last modified:	2024-09-27
Release date:	2015-02-11
Identifier:	[(1R)-1-aminopropyl]phosphonic acid

3V3

3V3
Name:	1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid
Formula:	C11 H23 N O6
SMILES:	O=C(O)CCOCCOCCOCCOCCN
InChi:	InChI=1S/C11H23NO6/c12-2-4-16-6-8-18-10-9-17-7-5-15-3-1-11(13)14/h1-10,12H2,(H,13,14)
Definition date:	2014-11-09
Last modified:	2024-09-27
Release date:	2015-02-11
Identifier:	1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid

3V5

3V5
Name:	(3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline
Formula:	C11 H19 N3 O4 S
SMILES:	O=C(C(C=O)C1NC(C(=O)O)C(SCNCN)C1)C
InChi:	InChI=1S/C11H19N3O4S/c1-6(16)7(3-15)8-2-9(19-5-13-4-12)10(14-8)11(17)18/h3,7-10,13-14H,2,4-5,12H2,1H3,(H,17,18)/t7-,8-,9-,10-/m0/s1
Synonyms:	olivanic acid analog, open from
Definition date:	2014-11-05
Last modified:	2024-09-27
Release date:	2015-07-29
Identifier:	(3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline

3V7

3V7
Name:	3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol
Formula:	C6 H11 N3 O2
SMILES:	OCCCn1nnc(c1)CO
InChi:	InChI=1S/C6H11N3O2/c10-3-1-2-9-4-6(5-11)7-8-9/h4,10-11H,1-3,5H2
Definition date:	2014-11-11
Last modified:	2024-09-27
Release date:	2015-03-04
Identifier:	3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol

3V8

3V8
Name:	(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline
Formula:	C10 H14 N4 O4
SMILES:	O=C(O)C2NCC(n1nnc(c1)CCC(=O)O)C2
InChi:	InChI=1S/C10H14N4O4/c15-9(16)2-1-6-5-14(13-12-6)7-3-8(10(17)18)11-4-7/h5,7-8,11H,1-4H2,(H,15,16)(H,17,18)/t7-,8-/m0/s1
Definition date:	2014-11-12
Last modified:	2024-09-27
Release date:	2015-03-04
Identifier:	(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline

3VF

3VF
Name:	N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
Formula:	C24 H20 Cl2 N4 O3
SMILES:	N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3
InChi:	InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
Definition date:	2014-11-13
Last modified:	2024-09-27
Release date:	2015-01-14
Identifier:	N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide

3VJ

3VJ
Name:	3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
Formula:	C22 H23 Cl2 N3 O4
SMILES:	Clc1cc(cc(Cl)c1)C(C(=O)c2cc(C(=O)NCC(=O)NCC=[N@H])ccc2OC)(C)C
InChi:	InChI=1S/C22H23Cl2N3O4/c1-22(2,14-9-15(23)11-16(24)10-14)20(29)17-8-13(4-5-18(17)31-3)21(30)27-12-19(28)26-7-6-25/h4-6,8-11,25H,7,12H2,1-3H3,(H,26,28)(H,27,30)/b25-6-
Definition date:	2014-11-14
Last modified:	2024-09-27
Release date:	2015-01-14
Identifier:	3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide

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