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PDB Info pages Status search Chemie search: 44311 results BIRD

EZF

EZF
Name:	methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate
Formula:	C28 H31 Cl N6 O4
SMILES:	COC(=O)c1ccc(CN2CCC(O)(CC2)CN3C=Nc4c(nn(C)c4c5ccc(CN)cc5)C3=O)c(Cl)c1
InChi:	InChI=1S/C28H31ClN6O4/c1-33-25(19-5-3-18(14-30)4-6-19)23-24(32-33)26(36)35(17-31-23)16-28(38)9-11-34(12-10-28)15-21-8-7-20(13-22(21)29)27(37)39-2/h3-8,13,17,38H,9-12,14-16,30H2,1-2H3
Definition date:	2020-02-27
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate

U6G

U6G
Name:	4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
Formula:	C24 H20 Cl2 N2 O2
SMILES:	c4(ccc(C(=O)NCc1ccc2c(c1)CCCN2C(=O)c3cccc(c3)Cl)cc4)Cl
InChi:	InChI=1S/C24H20Cl2N2O2/c25-20-9-7-17(8-10-20)23(29)27-15-16-6-11-22-18(13-16)4-2-12-28(22)24(30)19-3-1-5-21(26)14-19/h1,3,5-11,13-14H,2,4,12,15H2,(H,27,29)
Definition date:	2020-04-28
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide

UMW

UMW
Name:	1-[(3~{S})-3-azanylpyrrolidin-1-yl]-2-methyl-propan-2-ol
Formula:	C8 H18 N2 O
SMILES:	CC(C)(O)CN1CC[CH](N)C1
InChi:	InChI=1S/C8H18N2O/c1-8(2,11)6-10-4-3-7(9)5-10/h7,11H,3-6,9H2,1-2H3/t7-/m0/s1
Definition date:	2021-03-02
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	1-[(3~{S})-3-azanylpyrrolidin-1-yl]-2-methyl-propan-2-ol

V1Y

V1Y
Name:	4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide
Formula:	C23 H16 Cl F N6 O S
SMILES:	c1cc(c(c2c1c(ncc2)Nc3c(c(ccc3)Cl)F)NC(c5c4c(c(ncn4)N)sc5)=O)C
InChi:	InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)
Synonyms:	Belvarafenib
Definition date:	2020-06-16
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

18Y

18Y
Name:	Trioxacarcin A analogue, bound form
Formula:	C33 H40 O14
SMILES:	O=C(C)C1(O)C(O)CC(OC1C)OC57Oc2c(c(cc4c2c(O)c3C(=O)CCCc3c4OC)C)C6OC(OC56)(C(OC)OC)C7(O)C
InChi:	InChI=1S/C33H40O14/c1-13-11-17-23(24(37)22-16(25(17)40-5)9-8-10-18(22)35)26-21(13)27-28-32(45-26,30(4,38)33(46-27,47-28)29(41-6)42-7)44-20-12-19(36)31(39,14(2)34)15(3)43-20/h11,15,19-20,27-29,36-39H,8-10,12H2,1-7H3/t15-,19+,20-,27-,28-,30-,31+,32+,33-/m0/s1
Synonyms:	(1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy-7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahydro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a-yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside
Definition date:	2012-11-08
Last modified:	2021-03-03
Release date:	2013-10-23
Identifier:	(1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy-7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahydro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a-yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside

10M

10M
Name:	decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
Formula:	C22 H42 O10 S
SMILES:	S(CCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
InChi:	InChI=1S/C22H42O10S/c1-2-3-4-5-6-7-8-9-10-33-22-19(29)17(27)20(14(12-24)31-22)32-21-18(28)16(26)15(25)13(11-23)30-21/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1
Synonyms:	(2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-6-Decylsulfanyl-4,5-dihydroxy-2-hydroxymethyl-tetrahydro-pyran-3-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol, n-Decyl-beta-D-thiomaltoside
Definition date:	2008-02-07
Last modified:	2021-03-03
Identifier:	decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside

46D

46D
Name:	(4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,5,6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7-DIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID)
Formula:	C15 H22 O14
SMILES:	O=C(O)C3OC(O)C(O)C(O)C3OC1OC2COC(OC2C(O)C1O)(C(=O)O)C
InChi:	InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12?,13+,15+/m1/s1
Synonyms:	4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->
Definition date:	2005-04-11
Last modified:	2021-03-03
Identifier:	4-O-{4,6-O-[(1S)-1-carboxyethylidene]-beta-D-mannopyranosyl}-beta-D-glucopyranuronic acid

B81

B81
Name:	(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol
Formula:	C19 H30 O2
SMILES:	OC4CCC1(C(=CCC2C1CCC3(C2CCC3O)C)C4)C
InChi:	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
Synonyms:	5-Androstenediol
Definition date:	2009-07-29
Last modified:	2021-03-01
Identifier:	(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol

B82

B82
Name:	2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid
Formula:	C18 H19 Br N2 O5 S
SMILES:	CCN(CC)[S](=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(O)=O
InChi:	InChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)
Synonyms:	2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid
Definition date:	2009-08-10
Last modified:	2021-03-01
Identifier:	2-[[4-bromo-3-(diethylsulfamoyl)phenyl]carbonylamino]benzoic acid

B89

B89
Name:	(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one
Formula:	C17 H24 Cl N O4
SMILES:	Cl[C@H]=CCON=C(C=2C(=O)CC(C1CCOCC1)CC=2O)CC
InChi:	InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+/t13-/m0/s1
Synonyms:	tepraloxydim
Definition date:	2009-10-19
Last modified:	2021-03-01
Identifier:	(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one

WA1

WA1
Name:	1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea
Formula:	C9 H8 N4 O S
SMILES:	O=C(Nc1ccccc1)Nc2snnc2
InChi:	InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
Synonyms:	THIDIAZURON
Definition date:	2011-07-29
Last modified:	2021-03-01
Identifier:	1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea

VF1

VF1
Name:	(2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol
Formula:	C28 H32 N2 O2
SMILES:	C2CN(C)C3Cc1ccc(O)cc1C24C36C=CC5(C4NC(C5(C6)C)c7ccccc7)OC
InChi:	InChI=1S/C28H32N2O2/c1-25-17-26-11-12-28(25,32-3)24(29-23(25)18-7-5-4-6-8-18)27(26)13-14-30(2)22(26)15-19-9-10-20(31)16-21(19)27/h4-12,16,22-24,29,31H,13-15,17H2,1-3H3/t22-,23-,24+,25+,26-,27+,28+/m1/s1
Synonyms:	BU72
Definition date:	2020-08-05
Last modified:	2021-03-01
Release date:	2021-02-10
Identifier:	(2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol

X3X

X3X
Name:	bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate
Formula:	C6 H15 O8 P
SMILES:	O=P(OCC(O)CO)(OCC(O)CO)O
InChi:	InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6-/m0/s1
Synonyms:	diglycerolphosphate
Definition date:	2013-10-14
Last modified:	2021-03-01
Release date:	2013-11-13
Identifier:	bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate

B8L

B8L
Name:	3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXY-5-METHOXYBENZOYL)BENZOATE
Formula:	C32 H36 N2 O7
SMILES:	O=C(c1cc(OC)ccc1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)c(c3)C(C)CC
InChi:	InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29+/m0/s1
Synonyms:	BALANOL ANALOG 8
Definition date:	2003-12-03
Last modified:	2021-03-01
Identifier:	(3R,4R)-3-[({4-hydroxy-3-[(1S)-1-methylpropyl]phenyl}carbonyl)amino]azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate

ZOL

ZOL
Name:	ZOLEDRONIC ACID
Formula:	C5 H10 N2 O7 P2
SMILES:	O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChi:	InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
Synonyms:	(1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID
Definition date:	2005-06-06
Last modified:	2021-03-01
Identifier:	[1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)

ZON

ZON
Name:	1-(1,2-benzoxazol-3-yl)methanesulfonamide
Formula:	C8 H8 N2 O3 S
SMILES:	O=S(=O)(N)Cc2noc1ccccc12
InChi:	InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
Synonyms:	Zonisamide
Definition date:	2010-11-26
Last modified:	2021-03-01
Identifier:	1-(1,2-benzoxazol-3-yl)methanesulfonamide

WPC

WPC
Name:	[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron
Formula:	C32 H16 Fe N8
SMILES:	N1=C5c%12c(C=4N=C8c%11ccccc%11C7=NC%10=[N+]6C(=Nc3n(c1c2ccccc23)[Fe]6([N+]=45)N78)c9ccccc9%10)cccc%12
InChi:	InChI=1S/C32H16N8.Fe/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25
Synonyms:	Phthalocyanine containing Fe
Definition date:	2013-03-27
Last modified:	2021-03-01
Release date:	2014-01-29
Identifier:	[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron(2+)

HLW

HLW
Name:	3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
Formula:	C18 H20 Cl N5
SMILES:	Clc1cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3
InChi:	InChI=1S/C18H20ClN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2
Synonyms:	N-2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL-3-(3-CHLOROPHENYL)PROPAN-1-AMINE
Definition date:	2014-10-21
Last modified:	2021-03-01
Release date:	2014-12-24
Identifier:	3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine

HM6

HM6
Name:	4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid
Formula:	C10 H8 N4 O5
SMILES:	O=C(O)c1nc(cc(c1)n2nnc(c2)CO)C(=O)O
InChi:	InChI=1S/C10H8N4O5/c15-4-5-3-14(13-12-5)6-1-7(9(16)17)11-8(2-6)10(18)19/h1-3,15H,4H2,(H,16,17)(H,18,19)
Synonyms:	HYDROXYMETHYLTRIAZOLE DIPICOLINIC ACID
Definition date:	2012-09-13
Last modified:	2021-03-01
Release date:	2012-11-09
Identifier:	4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]pyridine-2,6-dicarboxylic acid

XIF

XIF
Name:	PIPERIDINE-3,4-DIOL
Formula:	C5 H11 N O2
SMILES:	OC1CCNCC1O
InChi:	InChI=1S/C5H11NO2/c7-4-1-2-6-3-5(4)8/h4-8H,1-3H2/t4-,5-/m1/s1
Synonyms:	XYLOSE-DERIVED ISOFAGOMINE
Definition date:	2000-08-17
Last modified:	2021-03-01
Identifier:	(3R,4R)-piperidine-3,4-diol

WAY

WAY
Name:	N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE
Formula:	C21 H21 N3 O5 S
SMILES:	O=C(NO)c3cccc(c3N(S(=O)(=O)c1ccc(OC)cc1)Cc2cccnc2)C
InChi:	InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
Synonyms:	WAY-151693
Definition date:	2000-08-18
Last modified:	2021-03-01
Identifier:	N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](pyridin-3-ylmethyl)amino}-3-methylbenzamide

ZPC

ZPC
Name:	(5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate
Formula:	C17 H17 Cl N6 O3
SMILES:	O=C(OC3c1nccnc1C(=O)N3c2ncc(Cl)cc2)N4CCN(C)CC4
InChi:	InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1
Synonyms:	R-ZOPICLONE
Definition date:	2011-11-25
Last modified:	2021-03-01
Release date:	2012-10-12
Identifier:	(5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate

HMD

HMD
Name:	4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE
Formula:	C11 H10 Br N5 O2
SMILES:	O=C1N=C(N=C1C3CCNC(=O)C2=NC(Br)=CC23)N
InChi:	InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1
Synonyms:	HYMENIALDISINE
Definition date:	1999-12-16
Last modified:	2021-03-01
Identifier:	(3aR,4S)-4-(2-amino-4-oxo-4H-imidazol-5-yl)-2-bromo-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(3aH)-one

ZPH

ZPH
Name:	methyl (2S)-2-{[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoate
Formula:	C15 H24 N O5 P
SMILES:	O=C(OC)C(OP(=O)(O)C(N)CC(C)C)Cc1ccccc1
InChi:	InChI=1S/C15H24NO5P/c1-11(2)9-14(16)22(18,19)21-13(15(17)20-3)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,16H2,1-3H3,(H,18,19)/t13-,14+/m0/s1
Synonyms:	LP(0)PHEOMe
Definition date:	2010-10-22
Last modified:	2021-03-01
Identifier:	methyl (2S)-2-{[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoate

XIY

XIY
Name:	2-HYDROXYMETHYL-BENZOIMIDAZOLE
Formula:	C8 H8 N2 O
SMILES:	OCc2nc1ccccc1n2
InChi:	InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)
Synonyms:	1H-BENZIMIDAZOL-2-YLMETHANOL
Definition date:	2010-07-01
Last modified:	2021-03-01
Identifier:	1H-benzimidazol-2-ylmethanol

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