Chemie Search results for query - Protein Data Bank Japan

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 35455 results BIRD

A4X

A4X
Name:	4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
Formula:	C27 H39 F2 N5 O S
SMILES:	c1(C(C)C)n(c(C)nn1)C2CC5CCC(C2)N5CCC(NC(C3CCC(F)(F)CC3)=O)c4ccsc4
InChi:	InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1
Definition date:	2018-09-19
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide

JQS

JQS
Name:	5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
Formula:	C10 H15 N4 O9 P
SMILES:	c2(ncn(C1C(O)C(O)C(COP(O)(O)=O)O1)c2N=[C@H]N)C(O)=O
InChi:	InChI=1S/C10H15N4O9P/c11-2-12-8-5(10(17)18)13-3-14(8)9-7(16)6(15)4(23-9)1-22-24(19,20)21/h2-4,6-7,9,15-16H,1H2,(H2,11,12)(H,17,18)(H2,19,20,21)/t4-,6-,7-,9-/m1/s1
Definition date:	2018-09-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid

BKZ

BKZ
Name:	4-(4-hydroxyphenyl)butan-2-one
Formula:	C10 H12 O2
SMILES:	CC(=O)CCc1ccc(O)cc1
InChi:	InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
Definition date:	2017-10-10
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	4-(4-hydroxyphenyl)butan-2-one

C0H

C0H
Name:	~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
Formula:	C9 H8 Cl N5
SMILES:	Nc1ncnc(Nc2ccccc2Cl)n1
InChi:	InChI=1S/C9H8ClN5/c10-6-3-1-2-4-7(6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)
Definition date:	2017-11-03
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine

C0Q

C0Q
Name:	anilinopyrimidine ligand
Formula:	C21 H25 Cl N6 O3
SMILES:	CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[CH]5COCCOc(c3)c12
InChi:	InChI=1S/C21H25ClN6O3/c1-27-18(29)3-2-13-8-14-9-17(19(13)27)31-7-6-30-12-15-10-23-4-5-28(15)21-24-11-16(22)20(25-14)26-21/h8-9,11,15,23H,2-7,10,12H2,1H3,(H,24,25,26)/t15-/m1/s1
Definition date:	2017-11-04
Last modified:	2018-10-19
Release date:	2018-10-24

C1W

C1W
Name:	2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid
Formula:	C17 H11 Cl2 F N4 O2
SMILES:	OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl
InChi:	InChI=1S/C17H11Cl2FN4O2/c18-13-7-11(5-6-12(13)16(25)26)23-17-21-8-14(19)15(24-17)22-10-3-1-9(20)2-4-10/h1-8H,(H,25,26)(H2,21,22,23,24)
Definition date:	2017-11-04
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid

94U

94U
Name:	N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
Formula:	C16 H18 N4 O S
SMILES:	c2(C(Nc1ccc(N(CC)CC)cc1)=O)nc3c(c2)scn3
InChi:	InChI=1S/C16H18N4OS/c1-3-20(4-2)12-7-5-11(6-8-12)18-16(21)13-9-14-15(19-13)17-10-22-14/h5-10,19H,3-4H2,1-2H3,(H,18,21)
Definition date:	2017-12-19
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

MUM

MUM
Name:	5'-O-(dihydroxyphosphanyl)-5-methyl-5,6-dihydrouridine
Formula:	C10 H17 N2 O8 P
SMILES:	C1(C(NC(N(C1)C2OC(C(O)C2O)COP(O)O)=O)=O)C
InChi:	InChI=1S/C10H17N2O8P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(20-9)3-19-21(17)18/h4-7,9,13-14,17-18H,2-3H2,1H3,(H,11,15,16)/t4-,5-,6-,7-,9-/m1/s1
Definition date:	2018-06-04
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	5'-O-(dihydroxyphosphanyl)-5-methyl-5,6-dihydrouridine

DVE

DVE
Name:	Obtusifoliol
Formula:	C30 H50 O
SMILES:	CC(C)C(=C)CC[CH](C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CC[CH](O)[CH](C)[CH]4CC3
InChi:	InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1
Definition date:	2018-02-02
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(3~{S},4~{S},5~{S},10~{S},13~{R},14~{R},17~{R})-4,10,13,14-tetramethyl-17-[(2~{R})-6-methyl-5-methylidene-heptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

D3J

D3J
Name:	(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
Formula:	C26 H18 Cl F N2 O3 S2
SMILES:	c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4ccsc4)n5
InChi:	InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m1/s1
Definition date:	2017-10-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one

D3S

D3S
Name:	(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
Formula:	C23 H17 Cl O4 S
SMILES:	c4ccc(SC=2C(OC(c1ccccc1O)(CC=2O)c3ccccc3)=O)c(c4)Cl
InChi:	InChI=1S/C23H17ClO4S/c24-17-11-5-7-13-20(17)29-21-19(26)14-23(28-22(21)27,15-8-2-1-3-9-15)16-10-4-6-12-18(16)25/h1-13,25-26H,14H2/t23-/m0/s1
Definition date:	2017-10-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one

D47

D47
Name:	(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
Formula:	C26 H19 Cl F N3 O2 S2
SMILES:	c1(c(cccc1)SC2C(NC(CC2=O)(c3nc(ccc3)Nc4ccc(cc4)F)c5cscc5)=O)Cl
InChi:	InChI=1S/C26H19ClFN3O2S2/c27-19-4-1-2-5-21(19)35-24-20(32)14-26(31-25(24)33,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,24H,14H2,(H,29,30)(H,31,33)/t24-,26-/m0/s1
Definition date:	2017-10-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione

D4A

D4A
Name:	(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Formula:	C26 H18 Cl F N2 O3 S2
SMILES:	c1c(ccc(c1)F)Nc5cccc(C3(c2cscc2)CC(=C(C(=O)O3)Sc4ccccc4Cl)O)n5
InChi:	InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(33-25(24)32,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,29,30)/t26-/m1/s1
Definition date:	2017-10-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one

D4J

D4J
Name:	(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
Formula:	C26 H18 Cl F N2 O3 S2
SMILES:	c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4cscc4)n5
InChi:	InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m0/s1
Definition date:	2017-10-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one

D4S

D4S
Name:	(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Formula:	C21 H16 Cl N O3 S2
SMILES:	c4ccc(SC=2C(OC(c1cccc(c1)N)(CC=2O)c3cscc3)=O)c(c4)Cl
InChi:	InChI=1S/C21H16ClNO3S2/c22-16-6-1-2-7-18(16)28-19-17(24)11-21(26-20(19)25,14-8-9-27-12-14)13-4-3-5-15(23)10-13/h1-10,12,24H,11,23H2/t21-/m1/s1
Definition date:	2017-10-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one

E9H

E9H
Name:	hexadecyl dihydrogen phosphate
Formula:	C16 H35 O4 P
SMILES:	CCCCCCCCCCCCCCCCO[P](O)(O)=O
InChi:	InChI=1S/C16H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H2,17,18,19)
Definition date:	2018-03-06
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	hexadecyl dihydrogen phosphate

EAS

EAS
Name:	5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
Formula:	C25 H27 Cl2 N5 O
SMILES:	n5c1ccc(Cl)cc1c(CC(C(NC4CCN(Cc3c2c(ccc(Cl)c2)nc3)CC4)=O)N)c5
InChi:	InChI=1S/C25H27Cl2N5O/c26-17-1-3-23-20(10-17)15(12-29-23)9-22(28)25(33)31-19-5-7-32(8-6-19)14-16-13-30-24-4-2-18(27)11-21(16)24/h1-4,10-13,19,22,29-30H,5-9,14,28H2,(H,31,33)/t22-/m0/s1
Definition date:	2017-12-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide

EAV

EAV
Name:	N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide
Formula:	C26 H30 Cl N5 O
SMILES:	N(C(C(Cc2c1ccc(C)cc1nc2)N)=O)C3CCN(CC3)Cc4c5c(nc4)ccc(Cl)c5
InChi:	InChI=1S/C26H30ClN5O/c1-16-2-4-21-17(13-30-25(21)10-16)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-29-24-5-3-19(27)12-22(18)24/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
Definition date:	2017-12-17
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide

EBV

EBV
Name:	(2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one
Formula:	C26 H28 Cl N5 O
SMILES:	n5cc(CC(C(=O)N3CC4CN(Cc2c1c(ccc(Cl)c1)nc2)CC4C3)N)c6c5cccc6
InChi:	InChI=1S/C26H28ClN5O/c27-20-5-6-25-22(8-20)17(10-30-25)11-31-12-18-14-32(15-19(18)13-31)26(33)23(28)7-16-9-29-24-4-2-1-3-21(16)24/h1-6,8-10,18-19,23,29-30H,7,11-15,28H2/t18-,19+,23-/m0/s1
Definition date:	2017-12-19
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	(2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one

EBY

EBY
Name:	N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide
Formula:	C26 H30 Cl N5 O
SMILES:	NC(Cc2cnc1ccc(C)cc12)C(=O)NC5CCN(Cc4cnc3ccc(cc34)Cl)CC5
InChi:	InChI=1S/C26H30ClN5O/c1-16-2-4-24-21(10-16)17(13-29-24)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-30-25-5-3-19(27)12-22(18)25/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
Definition date:	2017-12-19
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide

EC4

EC4
Name:	6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
Formula:	C25 H27 Cl2 N5 O
SMILES:	n4cc(CC(C(NC3CCN(Cc2c1c(ccc(Cl)c1)nc2)CC3)=O)N)c5c4cc(Cl)cc5
InChi:	InChI=1S/C25H27Cl2N5O/c26-17-2-4-23-21(10-17)16(13-29-23)14-32-7-5-19(6-8-32)31-25(33)22(28)9-15-12-30-24-11-18(27)1-3-20(15)24/h1-4,10-13,19,22,29-30H,5-9,14,28H2,(H,31,33)/t22-/m0/s1
Definition date:	2017-12-20
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide

F9S

F9S
Name:	1-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-{[6-(4-phenylbutoxy)hexyl]amino}ethan-1-one
Formula:	C25 H35 N O4
SMILES:	c1c(cccc1)CCCCOCCCCCCNCC(=O)c2cc(c(cc2)O)CO
InChi:	InChI=1S/C25H35NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,26-28H,1-2,6-9,12,15-17,19-20H2
Definition date:	2018-03-22
Last modified:	2018-10-19
Release date:	2018-10-24
Identifier:	1-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-{[6-(4-phenylbutoxy)hexyl]amino}ethan-1-one

L55

L55
Name:	N-[3-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide
Formula:	C26 H26 N6 O3 S
SMILES:	Cn1cc(cn1)C(=O)Nc2cccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)c2
InChi:	InChI=1S/C26H26N6O3S/c1-17-10-18(2)29-26(28-17)36-16-24(33)30-21-7-4-6-19(11-21)15-35-23-9-5-8-22(12-23)31-25(34)20-13-27-32(3)14-20/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34)
Definition date:	2017-11-15
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	~{N}-[3-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide

L5C

L5C
Name:	N-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide
Formula:	C26 H26 N6 O3 S
SMILES:	Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2
InChi:	InChI=1S/C26H26N6O3S/c1-17-11-18(2)29-26(28-17)36-16-24(33)30-22-6-4-5-19(12-22)15-35-23-9-7-21(8-10-23)31-25(34)20-13-27-32(3)14-20/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34)
Definition date:	2017-11-15
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	~{N}-[4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide

GQ5

GQ5
Name:	1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide
Formula:	C22 H24 N6 O
SMILES:	C[CH]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(C)ncc5c4)ccc3n2
InChi:	InChI=1S/C22H24N6O/c1-14-4-3-9-28(14)13-21-25-18-7-6-17(11-19(18)26-21)24-22(29)15-5-8-20-16(10-15)12-23-27(20)2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,24,29)(H,25,26)/t14-/m0/s1
Definition date:	2018-10-02
Last modified:	2018-10-12
Release date:	2018-10-17
Identifier:	1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide

<819 820 821 822 823 824 825826827 828 829 830 831 832 833 834 >

224572

PDB entries from 2024-09-04

PDB statistics

PDBj update info

Contact PDBj

numon